1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine

C22H31N7 — CID 111330718

IUPAC1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
SMILESCCN/C(=N\CCc1nnc2ccccn12)NCCN(CC)c1cccc(C)c1
InChIInChI=1S/C22H31N7/c1-4-23-22(24-13-12-21-27-26-20-11-6-7-15-29(20)21)25-14-16-28(5-2)19-10-8-9-18(3)17-19/h6-11,15,17H,4-5,12-14,16H2,1-3H3,(H2,23,24,25)
InChIKeyITOGHYUABARIFE-UHFFFAOYSA-N
MW393.54 g/mol
LogP2.66
Rot. Bonds9

About 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine

1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine (PubChem CID 111330718) has the molecular formula C22H31N7 and a molecular weight of 393.54 g/mol. Its IUPAC name is 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
PubChem CID111330718
Molecular FormulaC22H31N7
Molecular Weight393.54 g/mol
Exact Mass393.26
IUPAC Name1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
SMILESCCN/C(=N\CCc1nnc2ccccn12)NCCN(CC)c1cccc(C)c1
InChIInChI=1S/C22H31N7/c1-4-23-22(24-13-12-21-27-26-20-11-6-7-15-29(20)21)25-14-16-28(5-2)19-10-8-9-18(3)17-19/h6-11,15,17H,4-5,12-14,16H2,1-3H3,(H2,23,24,25)
InChIKeyITOGHYUABARIFE-UHFFFAOYSA-N
XLogP2.66
TPSA69.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015378
1,3-diethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 110914504
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-(2-pyrazol-1-ylethyl)guanidine
CID 111330986
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111361973
N-[2-[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]ethyl]acetamide
CID 111330894
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111330421
1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015609
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111330762
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 111330623
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111764182
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111612996
1-ethyl-3-[2-(N-methylanilino)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111016144

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine (CID 111330718) is 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine is CCN/C(=N\CCc1nnc2ccccn12)NCCN(CC)c1cccc(C)c1.
What is the InChIKey of 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
The InChIKey is ITOGHYUABARIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7/c1-4-23-22(24-13-12-21-27-26-20-11-6-7-15-29(20)21)25-14-16-28(5-2)19-10-8-9-18(3)17-19/h6-11,15,17H,4-5,12-14,16H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine?
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine has a molecular weight of 393.54 g/mol, XLogP of 2.66, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine is sourced from PubChem (CID 111330718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).